EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	57DJP999E2
EPA CompTox	DTXSID8044595

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

57DJP999E2

EPA CompTox

DTXSID8044595


InChI Key	LXJZYHPGRKBVGF-RMKNXTFCSA-N
Smiles	CC(C)(C)C(=O)C=Cc1ccc(Cl)cc1
InChI	InChI=1S/C13H15ClO/c1-13(2,3)12(15)9-6-10-4-7-11(14)8-5-10/h4-9H,1-3H3/b9-6+

InChI Key

LXJZYHPGRKBVGF-RMKNXTFCSA-N

Smiles

CC(C)(C)C(=O)C=Cc1ccc(Cl)cc1

InChI

InChI=1S/C13H15ClO/c1-13(2,3)12(15)9-6-10-4-7-11(14)8-5-10/h4-9H,1-3H3/b9-6+

Property Name	Value
Molecular Formula	C13H15Cl1O1
Molecular Weight	222.08
AlogP	3.97
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	17.07
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H15Cl1O1

Molecular Weight

222.08

AlogP

3.97

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

17.07

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	1577-03-3
NORMAN SUSDAT
FDA SRS	57DJP999E2
PubChem	5388510
ChemSpider	4534668.0

Resources

Reference

CAS NUMBER

1577-03-3

NORMAN SUSDAT

FDA SRS

57DJP999E2

PubChem

5388510

ChemSpider

4534668.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

1-(4-CHLOROPHENYL)-4,4-DIMETHYLPENT-1-EN-3-ONE

Structure

Physicochemical Descriptors

Cross References